chempirical

Oclacitinib maleate

C19H27N5O6SCAS 1208319-27-0453.51 g/mol

Open in Covalent MOL file
HNSOONNNHNOHOOOH
AlkeneCarboxylic acidSulfonamideTertiary amine

Properties

Molecular formula
C19H27N5O6S
Molar mass
453.51 g/mol
Exact mass
453.1682 Da
logP
1.21Crippen estimate
Polar surface area
165.6 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
7
Stereocentres
r, rin SMILES atom order

Identifiers

CAS number
1208319-27-0
SMILES
CNS(=O)(=O)C[C@H]1CC[C@H](N(C)c2ncnc3[nH]ccc23)CC1.O=C(O)/C=CC(=O)O
InChIKey
VQIGDTLRBSNOBV-VQIYXBGXNA-N
InChI
InChI=1/C15H23N5O2S.C4H4O4/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15;5-3(6)1-2-4(7)8/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,12-;

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • Cyclohexanemethanesulfonamide, N-methyl-4-(methyl-7H-pyrrolo[2,3-D]pyrimidin-4-ylamino)-, trans-, (2Z)-2-butenedioate (1:?)
  • PF 03394197-11
  • Apoquel

Work with Oclacitinib maleate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Oclacitinib1208319-26-982 % similar N-Methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]-7H-pyrrolo[2,3-D]pyrimidin-4-amine477600-74-141 % similar Epitofacitinib, (3R,4S)-1092578-46-538 % similar (3S,4R)-4-Methyl-3-(methyl-7H-pyrrolo[2,3-D]pyrimidin-4-ylamino)-β-oxo-1-piperidinepropanenitrile1092578-48-738 % similar Tofacitinib477600-75-238 % similar N-Methyl-N-[(3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl]-7H-pyrrolo[2,3-D]pyrimidin-4-amine477600-73-035 % similar Capivasertib1143532-39-135 % similar Tofacitinib citrate540737-29-934 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook